[1R-(1a,2ß,5a)]-2-(isopropyl)-5-methylcyclohexanecarboxylic acid (CED0119720)

Record Information

Version

1.0

Creation Date

2026-04-05 02:11:40 UTC

Update Date

2026-04-05 02:11:40 UTC

Accession Number

CHEM089435

Identification

Common Name

[1R-(1a,2ß,5a)]-2-(isopropyl)-5-methylcyclohexanecarboxylic acid

Class

Small Molecule

Description

[1R-(1a,2ß,5a)]-2-(isopropyl)-5-methylcyclohexanecarboxylic acid belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C11H20O2 and an average molecular weight of 184.28 g/mol. It is classified within the superclass of lipids and lipid-like molecules. The substance has been found in or released from two recorded sources: tobacco product cases and other smoking requisites, both of which are categorized as household cleaning and consumer products.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₂₀O₂

Average Molecular Mass

184.279 g/mol

Monoisotopic Mass

184.146 g/mol

CAS Registry Number

39668-86-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(O)=O

InChI Identifier

InChI=1/C11H20O2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3,(H,12,13)

InChI Key

MNVSUVYRIVXDBK-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2074.0	Log mg/kg	[1200:3700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
567	Tobacco Product Cases	Household cleaning & consumer products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	29.8163
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	88.281
Click to view 3D structure	Metabotropic glutamate receptor 3	Q14832	Humans	Predicted (SEA)	47.6437
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q7Z2W7	Humans	Predicted (SEA)	47.4102
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	76.2144
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	32.0739
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	40.1702
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	18.061
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	141.296
Click to view 3D structure	Glutamate receptor ionotropic, kainate 4	Q01812	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Metabotropic glutamate receptor 8	O00222	Humans	Predicted (SEA)	51.5362
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	69.2858
Click to view 3D structure	Glutamate receptor 3	P19492	Rattus norvegicus	Predicted (SEA)	23.1991
Click to view 3D structure	Kynurenine 3-monooxygenase	P38169	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	Predicted (SEA)	29.3492
Click to view 3D structure	Neuraminidase	Q9IGQ6	Influenza A virus (strain A/Brevig Mission/1/1918 H1N1) (Influenza Avirus (strain A/South Carolina/1/1918 H1N1))	Predicted (SEA)	2.17978
Click to view 3D structure	Spermidine synthase	Q6QA75	Sus scrofa	Predicted (SEA)	0.467095
Click to view 3D structure	Spermidine synthase	Q4CXJ6	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	0.467095
Click to view 3D structure	Spermidine synthase	Q9NFS5	Plasmodium falciparum	Predicted (SEA)	0.467095
Click to view 3D structure	Metabotropic glutamate receptor 5	P41594	Humans	Predicted (SEA)	639.376
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2910.08
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	26.6244
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	18.2167
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	3722.13
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	57.4527
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	264.609